(2E)-3-(3-chlorophenyl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one

• ChemBase ID: 496888
• Molecular Formular: C24H28ClN3O
• Molecular Mass: 409.95162
• Monoisotopic Mass: 409.19209021
• SMILES: N1(C(=O)/C=C/c2cc(Cl)ccc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)/C=C/C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H28ClN3O/c25-21-7-4-6-20(18-21)11-12-24(29)28-13-5-10-23(19-28)27-16-14-26(15-17-27)22-8-2-1-3-9-22/h1-4,6-9,11-12,18,23H,5,10,13-17,19H2/b12-11+
• InChIKey: AJJRGMUGVUHDRC-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chlorophenyl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-chlorophenyl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one
• Synonyms: 1-{1-[(2E)-3-(3-chlorophenyl)-2-propenoyl]-3-piperidinyl}-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3095727
• LogD (pH = 7.4): 4.044152
• Log P: 4.602989
• Molar Refractivity: 121.2592 cm^3
• Polarizability: 46.137974 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.42
• LOG S: -5.46
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4